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| SMILES: | S1CC(NC1C(NC(=O)C(c1ccccc1)c1ccccc1)C(OCC)=O)C(=O)[O-] |
| InChI: | InChI=1/C22H24N2O5S/c1-2-29-22(28)18(20-23-16(13-30-20)21(26)27)24-19(25)17(14-9-5-3-6-10-14)15-11-7-4-8-12-15/h3-12,16-18,20,23H,2,13H2,1H3,(H,24,25)(H,26,27)/p-1/t16-,18+,20+/m0/s1 |
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Potential Energy Epot(MMFF94)=101.469 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 427.501 g/mol | logS: -5.015 | SlogP: 0.6474 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.130297 | Sterimol/B1: 2.27911 | Sterimol/B2: 4.10258 | Sterimol/B3: 4.28353 | |||
| Sterimol/B4: 10.5738 | Sterimol/L: 15.2909 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 676.159 | Positive charged surface: 383.309 | Negative charged surface: 292.85 | Volume: 399.75 | |||
| Hydrophobic surface: 490.593 | Hydrophilic surface: 185.566 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 2 | Hydrogen bond acceptors: 3 | Acid groups: 2 | Basic groups: 0 | |||
| Chiral centers: 3 | ||||||
| Drug- and Lead-like Properties | ||||||
| Lipinski's drug-like rule: 1 | Violations of Lipinski's rule: 0 | Oprea's lead like rule: 1 | ||||
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